FMO DATABASE

FMODB ID: G5ZL1

Calculation Name: 2W01-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W01

Chain ID: A

ChEMBL ID:

UniProt ID: P72951

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	201
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2091584.89946
FMO2-HF: Nuclear repulsion	2016184.919877
FMO2-HF: Total energy	-75399.979582
FMO2-MP2: Total energy	-75619.563328

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:435:MET)

Summations of interaction energy for fragment #1(A:435:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-24.403	-40.853	52.666	-14.775	-21.445	0.027

Interaction energy analysis for fragmet #1(A:435:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.063

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	437	GLY	0	-0.041	-0.026	2.421	-0.770	2.014	0.325	-1.233	-1.877	-0.002
4	A	438	ASP	-1	-0.850	-0.914	2.960	-6.820	-4.729	0.137	-0.816	-1.411	-0.006
5	A	439	ARG	1	0.880	0.947	4.553	1.060	1.220	-0.001	-0.008	-0.152	0.000
6	A	440	ARG	1	0.852	0.912	2.381	2.234	2.249	2.085	-0.489	-1.612	-0.003
7	A	441	PRO	0	0.008	0.020	8.346	0.322	0.322	0.000	0.000	0.000	0.000
8	A	442	ILE	0	-0.017	-0.001	7.638	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	443	THR	0	0.019	-0.009	10.729	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	444	ILE	0	-0.072	-0.040	12.484	0.094	0.094	0.000	0.000	0.000	0.000
11	A	445	LEU	0	0.033	0.023	14.801	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	446	THR	0	-0.026	-0.011	17.042	0.098	0.098	0.000	0.000	0.000	0.000
13	A	447	SER	0	0.044	0.012	19.532	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	448	ASP	-1	-0.834	-0.902	22.657	0.371	0.371	0.000	0.000	0.000	0.000
15	A	449	LEU	0	-0.017	0.002	25.243	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	450	ARG	1	0.749	0.841	27.191	-0.313	-0.313	0.000	0.000	0.000	0.000
17	A	451	GLY	0	0.008	0.009	31.064	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	452	PHE	0	0.040	0.019	30.029	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	453	THR	0	0.005	-0.008	29.347	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	454	SER	0	-0.043	-0.016	31.658	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	455	THR	0	-0.010	-0.016	35.318	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	456	SER	0	-0.022	0.002	32.959	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	457	GLU	-1	-0.925	-0.965	34.895	0.213	0.213	0.000	0.000	0.000	0.000
24	A	458	GLY	0	-0.103	-0.042	36.996	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	459	LEU	0	-0.054	-0.013	35.200	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	460	ASN	0	-0.016	-0.025	37.766	0.009	0.009	0.000	0.000	0.000	0.000
27	A	461	PRO	0	0.034	-0.007	34.043	0.006	0.006	0.000	0.000	0.000	0.000
28	A	462	GLU	-1	-0.965	-0.984	33.167	0.166	0.166	0.000	0.000	0.000	0.000
29	A	463	GLU	-1	-0.864	-0.923	33.904	0.157	0.157	0.000	0.000	0.000	0.000
30	A	464	VAL	0	0.016	0.015	30.465	0.006	0.006	0.000	0.000	0.000	0.000
31	A	465	VAL	0	0.012	0.002	28.362	0.013	0.013	0.000	0.000	0.000	0.000
32	A	466	LYS	1	0.916	0.969	29.228	-0.151	-0.151	0.000	0.000	0.000	0.000
33	A	467	VAL	0	0.035	0.012	30.981	0.001	0.001	0.000	0.000	0.000	0.000
34	A	468	LEU	0	0.028	0.018	26.332	0.005	0.005	0.000	0.000	0.000	0.000
35	A	469	ASN	0	-0.037	-0.019	25.907	0.038	0.038	0.000	0.000	0.000	0.000
36	A	470	ILE	0	-0.044	-0.012	26.831	0.003	0.003	0.000	0.000	0.000	0.000
37	A	471	TYR	0	0.058	0.019	24.647	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	472	PHE	0	-0.016	-0.018	22.488	0.011	0.011	0.000	0.000	0.000	0.000
39	A	473	GLY	0	-0.020	-0.004	23.042	0.019	0.019	0.000	0.000	0.000	0.000
40	A	474	LYS	1	0.876	0.948	24.570	-0.187	-0.187	0.000	0.000	0.000	0.000
41	A	475	MET	0	-0.007	-0.009	22.413	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	476	ALA	0	-0.010	-0.007	20.032	0.018	0.018	0.000	0.000	0.000	0.000
43	A	477	ASP	-1	-0.875	-0.910	20.135	0.213	0.213	0.000	0.000	0.000	0.000
44	A	478	VAL	0	-0.014	-0.004	21.699	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	479	ILE	0	0.022	-0.006	16.206	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	480	THR	0	-0.061	-0.035	16.700	0.017	0.017	0.000	0.000	0.000	0.000
47	A	481	HIS	0	-0.131	-0.057	17.442	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	482	HIS	0	-0.023	-0.023	17.988	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	483	GLY	0	-0.002	0.003	14.298	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	484	GLY	0	-0.021	-0.008	12.501	0.023	0.023	0.000	0.000	0.000	0.000
51	A	485	THR	0	-0.059	-0.062	8.588	-0.128	-0.128	0.000	0.000	0.000	0.000
52	A	486	ILE	0	0.020	0.006	11.760	0.080	0.080	0.000	0.000	0.000	0.000
53	A	487	ASP	-1	-0.824	-0.899	9.187	2.325	2.325	0.000	0.000	0.000	0.000
54	A	488	GLU	-1	-0.906	-0.965	11.777	1.241	1.241	0.000	0.000	0.000	0.000
55	A	489	PHE	0	0.036	0.036	14.825	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	490	MET	0	-0.094	-0.005	17.807	0.045	0.045	0.000	0.000	0.000	0.000
57	A	491	GLY	0	0.013	0.003	20.264	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	492	ASP	-1	-0.823	-0.924	23.885	0.338	0.338	0.000	0.000	0.000	0.000
59	A	493	GLY	0	0.060	0.027	22.050	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	494	ILE	0	-0.059	-0.027	17.712	0.029	0.029	0.000	0.000	0.000	0.000
61	A	495	LEU	0	-0.042	-0.010	13.055	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	496	VAL	0	0.018	-0.013	13.861	0.076	0.076	0.000	0.000	0.000	0.000
63	A	497	LEU	0	-0.064	-0.030	8.016	0.055	0.055	0.000	0.000	0.000	0.000
64	A	498	PHE	0	0.052	0.034	10.947	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	499	GLY	0	0.090	0.038	8.163	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	500	ALA	0	-0.027	0.000	4.633	-0.389	-0.268	-0.001	-0.023	-0.097	0.000
67	A	501	PRO	0	0.035	0.024	3.488	-0.566	0.057	0.089	-0.181	-0.531	0.000
68	A	502	THR	0	0.003	0.004	2.841	-5.271	-3.722	0.267	-0.897	-0.920	-0.012
69	A	503	SER	0	-0.035	-0.008	5.651	0.276	0.276	0.000	0.000	0.000	0.000
70	A	504	GLN	0	-0.085	-0.051	7.965	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	505	GLN	0	-0.014	-0.019	11.701	0.053	0.053	0.000	0.000	0.000	0.000
72	A	506	ASP	-1	-0.801	-0.888	14.822	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	507	ASP	-1	-0.742	-0.865	10.403	0.076	0.076	0.000	0.000	0.000	0.000
74	A	508	ALA	0	0.033	0.010	13.833	0.063	0.063	0.000	0.000	0.000	0.000
75	A	509	LEU	0	0.005	-0.010	16.709	0.021	0.021	0.000	0.000	0.000	0.000
76	A	510	ARG	1	0.766	0.886	11.858	-0.123	-0.123	0.000	0.000	0.000	0.000
77	A	511	ALA	0	-0.007	0.009	15.905	0.026	0.026	0.000	0.000	0.000	0.000
78	A	512	VAL	0	-0.002	-0.009	17.717	0.014	0.014	0.000	0.000	0.000	0.000
79	A	513	ALA	0	-0.022	-0.002	21.067	0.002	0.002	0.000	0.000	0.000	0.000
80	A	514	CYS	0	0.013	0.023	18.948	0.012	0.012	0.000	0.000	0.000	0.000
81	A	515	GLY	0	0.043	0.012	20.988	0.007	0.007	0.000	0.000	0.000	0.000
82	A	516	VAL	0	-0.020	-0.024	22.840	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	517	GLU	-1	-0.782	-0.874	24.049	0.153	0.153	0.000	0.000	0.000	0.000
84	A	518	MET	0	-0.024	-0.024	20.894	0.006	0.006	0.000	0.000	0.000	0.000
85	A	519	GLN	0	0.022	-0.010	25.211	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	520	LEU	0	-0.084	-0.036	28.424	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	521	ALA	0	0.015	0.004	27.274	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	522	LEU	0	0.023	0.016	29.196	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	523	ARG	1	0.869	0.923	30.800	-0.140	-0.140	0.000	0.000	0.000	0.000
90	A	524	GLU	-1	-0.887	-0.942	31.372	0.140	0.140	0.000	0.000	0.000	0.000
91	A	525	VAL	0	0.023	0.009	29.435	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	526	ASN	0	0.007	0.004	32.843	0.003	0.003	0.000	0.000	0.000	0.000
93	A	527	GLN	0	-0.029	0.003	35.639	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	528	GLN	0	-0.023	-0.016	33.342	0.001	0.001	0.000	0.000	0.000	0.000
95	A	529	VAL	0	0.007	-0.003	33.474	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	530	THR	0	0.010	-0.005	36.622	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	531	GLY	0	-0.064	-0.021	40.056	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	532	LEU	0	-0.087	-0.044	35.930	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	533	GLY	0	-0.025	-0.006	40.233	0.000	0.000	0.000	0.000	0.000	0.000
100	A	534	LEU	0	-0.039	-0.008	37.606	0.000	0.000	0.000	0.000	0.000	0.000
101	A	535	GLN	0	-0.024	-0.017	39.239	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	536	PRO	0	-0.021	-0.011	36.568	0.008	0.008	0.000	0.000	0.000	0.000
103	A	537	LEU	0	-0.001	0.003	30.217	0.004	0.004	0.000	0.000	0.000	0.000
104	A	538	GLU	-1	-0.891	-0.950	32.740	0.178	0.178	0.000	0.000	0.000	0.000
105	A	539	MET	0	-0.012	-0.004	24.419	0.007	0.007	0.000	0.000	0.000	0.000
106	A	540	GLY	0	0.018	0.011	27.807	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	541	ILE	0	0.019	-0.010	22.196	0.035	0.035	0.000	0.000	0.000	0.000
108	A	542	GLY	0	-0.025	-0.003	22.670	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	543	ILE	0	-0.005	-0.007	18.181	0.049	0.049	0.000	0.000	0.000	0.000
110	A	544	ASN	0	-0.057	-0.037	17.977	-0.103	-0.103	0.000	0.000	0.000	0.000
111	A	545	THR	0	0.047	0.047	14.612	0.066	0.066	0.000	0.000	0.000	0.000
112	A	546	GLY	0	-0.016	-0.006	14.157	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	547	GLU	-1	-0.896	-0.955	11.641	0.060	0.060	0.000	0.000	0.000	0.000
114	A	548	VAL	0	-0.055	-0.029	8.873	0.040	0.040	0.000	0.000	0.000	0.000
115	A	549	VAL	0	-0.028	-0.014	6.312	-0.196	-0.196	0.000	0.000	0.000	0.000
116	A	550	VAL	0	0.040	0.021	3.431	-0.358	0.206	0.585	-0.240	-0.909	0.000
117	A	551	GLY	0	0.017	-0.026	2.010	-0.875	-3.479	11.659	-6.463	-2.592	0.010
118	A	552	ASN	0	-0.059	-0.045	1.900	-7.950	-25.133	23.112	0.348	-6.277	0.019
119	A	553	ILE	0	0.013	0.021	3.610	-1.744	-1.801	0.077	0.240	-0.260	0.004
120	A	554	GLY	0	0.019	0.010	7.361	-0.442	-0.442	0.000	0.000	0.000	0.000
121	A	555	SER	0	-0.040	-0.013	10.202	-0.120	-0.120	0.000	0.000	0.000	0.000
122	A	556	GLU	-1	-0.816	-0.904	10.811	0.502	0.502	0.000	0.000	0.000	0.000
123	A	557	LYS	1	0.824	0.897	12.080	-0.323	-0.323	0.000	0.000	0.000	0.000
124	A	558	ARG	1	0.975	0.974	12.428	-0.867	-0.867	0.000	0.000	0.000	0.000
125	A	559	THR	0	-0.030	0.005	6.998	0.205	0.205	0.000	0.000	0.000	0.000
126	A	560	LYS	1	0.789	0.852	7.605	-2.110	-2.110	0.000	0.000	0.000	0.000
127	A	561	TYR	0	-0.011	-0.016	2.152	-3.590	-8.103	14.332	-5.013	-4.807	0.017
128	A	562	GLY	0	0.051	0.023	5.706	-0.752	-0.752	0.000	0.000	0.000	0.000
129	A	563	VAL	0	0.048	0.016	6.422	0.758	0.758	0.000	0.000	0.000	0.000
130	A	564	VAL	0	-0.031	-0.007	8.954	-0.397	-0.397	0.000	0.000	0.000	0.000
131	A	565	GLY	0	0.037	0.003	10.899	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	566	ALA	0	-0.008	-0.013	13.692	0.004	0.004	0.000	0.000	0.000	0.000
133	A	567	GLN	0	0.057	0.030	14.860	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	568	VAL	0	0.072	0.043	12.342	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	569	ASN	0	-0.013	-0.014	15.490	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	570	LEU	0	-0.023	-0.002	18.806	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	571	THR	0	0.008	0.004	16.751	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	572	TYR	0	0.080	0.000	16.612	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	573	ARG	1	0.883	0.946	21.559	-0.506	-0.506	0.000	0.000	0.000	0.000
140	A	574	ILE	0	-0.028	0.011	22.088	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	575	GLU	-1	-0.772	-0.889	23.051	0.320	0.320	0.000	0.000	0.000	0.000
142	A	576	SER	0	-0.063	-0.045	25.056	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	577	TYR	0	-0.056	-0.045	27.714	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	578	THR	0	-0.069	0.023	27.568	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	579	THR	0	-0.014	-0.014	30.267	0.002	0.002	0.000	0.000	0.000	0.000
146	A	580	GLY	0	0.083	0.029	31.547	0.010	0.010	0.000	0.000	0.000	0.000
147	A	581	GLY	0	-0.047	-0.013	31.365	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	582	GLN	0	-0.015	0.007	30.371	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	583	ILE	0	0.013	0.001	24.304	0.024	0.024	0.000	0.000	0.000	0.000
150	A	584	PHE	0	-0.012	0.006	26.225	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	585	ILE	0	0.022	0.009	22.423	0.036	0.036	0.000	0.000	0.000	0.000
152	A	586	SER	0	0.043	0.008	20.604	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	587	SER	0	0.048	0.004	23.240	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	588	THR	0	0.012	0.005	19.030	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	589	THR	0	0.009	0.014	18.690	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	590	LEU	0	0.011	0.010	20.046	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	591	GLU	-1	-0.974	-0.986	22.277	0.043	0.043	0.000	0.000	0.000	0.000
158	A	592	ALA	0	-0.082	-0.028	17.292	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	593	ALA	0	-0.004	-0.001	19.342	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	594	GLY	0	-0.002	-0.002	20.666	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	595	ASP	-1	-0.856	-0.938	23.982	0.025	0.025	0.000	0.000	0.000	0.000
162	A	596	ARG	1	0.852	0.935	23.302	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	597	VAL	0	0.002	0.015	23.189	0.011	0.011	0.000	0.000	0.000	0.000
164	A	598	HIS	0	-0.029	-0.012	26.383	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	599	VAL	0	0.005	-0.007	28.391	0.014	0.014	0.000	0.000	0.000	0.000
166	A	600	ASN	0	-0.013	-0.013	30.996	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	601	GLY	0	-0.017	-0.010	32.671	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	602	ASN	0	-0.057	-0.023	31.363	0.013	0.013	0.000	0.000	0.000	0.000
169	A	603	ARG	1	0.974	0.999	31.605	-0.173	-0.173	0.000	0.000	0.000	0.000
170	A	604	THR	0	0.000	0.007	31.403	0.011	0.011	0.000	0.000	0.000	0.000
171	A	605	VAL	0	-0.020	-0.006	28.876	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	606	GLN	0	0.016	-0.003	29.684	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	607	PRO	0	-0.007	0.023	26.137	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	608	LYS	1	0.973	0.962	28.673	-0.237	-0.237	0.000	0.000	0.000	0.000
175	A	609	GLY	0	0.013	0.008	27.189	0.021	0.021	0.000	0.000	0.000	0.000
176	A	610	VAL	0	-0.025	0.004	24.927	0.014	0.014	0.000	0.000	0.000	0.000
177	A	611	LYS	1	0.782	0.892	25.132	-0.207	-0.207	0.000	0.000	0.000	0.000
178	A	612	ASP	-1	-0.768	-0.881	28.283	0.131	0.131	0.000	0.000	0.000	0.000
179	A	613	PRO	0	-0.014	-0.017	28.928	0.018	0.018	0.000	0.000	0.000	0.000
180	A	614	VAL	0	-0.035	-0.013	25.164	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	615	VAL	0	0.013	0.006	28.327	0.000	0.000	0.000	0.000	0.000	0.000
182	A	616	ILE	0	-0.081	-0.036	25.991	0.013	0.013	0.000	0.000	0.000	0.000
183	A	617	TRP	0	-0.012	-0.041	26.114	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	618	ASP	-1	-0.803	-0.887	27.644	0.175	0.175	0.000	0.000	0.000	0.000
185	A	619	VAL	0	-0.015	-0.013	25.194	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	620	ALA	0	-0.001	0.007	28.657	0.004	0.004	0.000	0.000	0.000	0.000
187	A	621	GLY	0	0.043	-0.004	28.842	0.002	0.002	0.000	0.000	0.000	0.000
188	A	622	VAL	0	-0.073	-0.018	24.048	0.002	0.002	0.000	0.000	0.000	0.000
189	A	623	GLY	0	0.068	0.041	27.299	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	624	GLU	-1	-0.860	-0.917	27.609	0.018	0.018	0.000	0.000	0.000	0.000
191	A	625	PRO	0	-0.076	-0.047	24.517	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	626	TYR	0	-0.008	-0.027	19.984	0.000	0.000	0.000	0.000	0.000	0.000
193	A	627	ASN	0	-0.064	-0.048	26.735	0.005	0.005	0.000	0.000	0.000	0.000
194	A	628	LEU	0	-0.015	0.020	25.266	0.003	0.003	0.000	0.000	0.000	0.000
195	A	629	SER	0	0.015	-0.024	29.345	0.004	0.004	0.000	0.000	0.000	0.000
196	A	630	LEU	0	0.015	0.017	29.080	0.003	0.003	0.000	0.000	0.000	0.000
197	A	631	ALA	0	-0.007	0.007	32.533	0.000	0.000	0.000	0.000	0.000	0.000
198	A	632	VAL	0	-0.026	-0.014	35.666	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	633	GLU	-1	-0.900	-0.945	35.659	0.054	0.054	0.000	0.000	0.000	0.000
200	A	634	GLU	-1	-1.003	-0.996	38.921	0.060	0.060	0.000	0.000	0.000	0.000
201	A	635	GLN	0	-0.047	-0.019	40.197	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:435:MET)